A New Multi-Objective Approach for Molecular Docking Based on RMSD and Binding Energy

Ligand-protein docking is an optimization problem based on predicting the position of a ligand with the lowest binding energy in the active site of the receptor. Molecular docking problems are traditionally tackled with single-objective, as well as with multi-objective approaches, to minimize the binding energy. In this paper, we propose a novel multi-objective formulation that considers: the Root Mean Square Deviation (RMSD) difference in the coordinates of ligands and the binding (intermolecular) energy, as two objectives to evaluate the quality of the ligand-protein interactions. To determine the kind of Pareto front approximations that can be obtained, we have selected a set of representative multi-objective algorithms such as NSGA-II, SMPSO, GDE3, and MOEA/D. Their performances have been assessed by applying two main quality indicators intended to measure convergence and diversity of the fronts. In addition, a comparison with LGA, a reference single-objective evolutionary algorithm for molecular docking (AutoDock) is carried out. In general, SMPSO shows the best overall results in terms of energy and RMSD (value lower than 2A for successful docking results). This new multi-objective approach shows an improvement over the ligand-protein docking predictions that could be promising in in silico docking studies to select new anticancer compounds for therapeutic targets that are multidrug resistant.

Hybrid-Game Strategies for multi-objective design optimization in engineering

A number of Game Strategies (GS) have been developed in past decades. They have been used in the fields of economics, engineering, computer science and biology due to their efficiency in solving design optimization problems. In addition, research in multi-objective (MO) and multidisciplinary design optimization (MDO) has focused on developing robust and efficient optimization methods to produce a set of high quality solutions with low computational cost. In this paper, two optimization techniques are considered; the first optimization method uses multi-fidelity hierarchical Pareto optimality. The second optimization method uses the combination of two Game Strategies; Nash-equilibrium and Pareto optimality. The paper shows how Game Strategies can be hybridised and coupled to Multi-Objective Evolutionary Algorithms (MOEA) to accelerate convergence speed and to produce a set of high quality solutions. Numerical results obtained from both optimization methods are compared in terms of computational expense and model quality. The benefits of using Hybrid-Game Strategies are clearly demonstrated

Multi-objective design optimization of morphing UAV aerofoil/wing using hybridised MOGA

The paper investigates two advanced Computational Intelligence Systems (CIS) for a morphing Unmanned Aerial Vehicle (UAV) aerofoil/wing shape design optimisation. The first CIS uses Genetic Algorithm (GA) and the second CIS uses Hybridized GA (HGA) with the concept of Nash-Equilibrium to speed up the optimisation process. During the optimisation, Nash-Game will act as a pre-conditioner. Both CISs; GA and HGA, are based on Pareto optimality and they are coupled to Euler based Computational Fluid Dynamic (CFD) analyser and one type of Computer Aided Design (CAD) system during the optimisation.

Cross layer optimization of VANET routing with multi-objective decision making

Vehicular Ad-hoc Networks (VANET) have different characteristics compared to other mobile ad-hoc networks. The dynamic nature of the vehicles which act as routers and clients are connected with unreliable radio links and Routing becomes a complex problem. First we propose CO-GPSR (Cooperative GPSR), an extension of the traditional GPSR (Greedy Perimeter Stateless Routing) which uses relay nodes which exploit radio path diversity in a vehicular network to increase routing performance. Next we formulate a Multi-objective decision making problem to select optimum packet relaying nodes to increase the routing performance further. We use cross layer information for the optimization process. We evaluate the routing performance more comprehensively using realistic vehicular traces and a Nakagami fading propagation model optimized for highway scenarios in VANETs. Our results show that when Multi-objective decision making is used for cross layer optimization of routing a 70% performance increment can be obtained for low vehicle densities on average, which is a two fold increase compared to the single criteria maximization approach.

Vector evaluated particle swarm optimization (VEPSO) for multi-objective design optimization of composite structures

We present a generic method/model for multi-objective design optimization of laminated composite components, based on vector evaluated particle swarm optimization (VEPSO) algorithm. VEPSO is a novel, co-evolutionary multi-objective variant of the popular particle swarm optimization algorithm (PSO). In the current work a modified version of VEPSO algorithm for discrete variables has been developed and implemented successfully for the, multi-objective design optimization of composites. The problem is formulated with multiple objectives of minimizing weight and the total cost of the composite component to achieve a specified strength. The primary optimization variables are - the number of layers, its stacking sequence (the orientation of the layers) and thickness of each layer. The classical lamination theory is utilized to determine the stresses in the component and the design is evaluated based on three failure criteria; failure mechanism based failure criteria, Maximum stress failure criteria and the Tsai-Wu failure criteria. The optimization method is validated for a number of different loading configurations - uniaxial, biaxial and bending loads. The design optimization has been carried for both variable stacking sequences, as well fixed standard stacking schemes and a comparative study of the different design configurations evolved has been presented. (C) 2007 Elsevier Ltd. All rights reserved.

Artificial Bee Colony (ABC) for multi-objective design optimization of composite structures

In this paper, we present a generic method/model for multi-objective design optimization of laminated composite components, based on Vector Evaluated Artificial Bee Colony (VEABC) algorithm. VEABC is a parallel vector evaluated type, swarm intelligence multi-objective variant of the Artificial Bee Colony algorithm (ABC). In the current work a modified version of VEABC algorithm for discrete variables has been developed and implemented successfully for the multi-objective design optimization of composites. The problem is formulated with multiple objectives of minimizing weight and the total cost of the composite component to achieve a specified strength. The primary optimization variables are the number of layers, its stacking sequence (the orientation of the layers) and thickness of each layer. The classical lamination theory is utilized to determine the stresses in the component and the design is evaluated based on three failure criteria: failure mechanism based failure criteria, maximum stress failure criteria and the tsai-wu failure criteria. The optimization method is validated for a number of different loading configurations-uniaxial, biaxial and bending loads. The design optimization has been carried for both variable stacking sequences, as well fixed standard stacking schemes and a comparative study of the different design configurations evolved has been presented. Finally the performance is evaluated in comparison with other nature inspired techniques which includes Particle Swarm Optimization (PSO), Artificial Immune System (AIS) and Genetic Algorithm (GA). The performance of ABC is at par with that of PSO, AIS and GA for all the loading configurations. (C) 2009 Elsevier B.V. All rights reserved.

MPI-based parallel synchronous vector evaluated particle swarm optimization for multi-objective design optimization of composite structures

This paper presents a decentralized/peer-to-peer architecture-based parallel version of the vector evaluated particle swarm optimization (VEPSO) algorithm for multi-objective design optimization of laminated composite plates using message passing interface (MPI). The design optimization of laminated composite plates being a combinatorially explosive constrained non-linear optimization problem (CNOP), with many design variables and a vast solution space, warrants the use of non-parametric and heuristic optimization algorithms like PSO. Optimization requires minimizing both the weight and cost of these composite plates, simultaneously, which renders the problem multi-objective. Hence VEPSO, a multi-objective variant of the PSO algorithm, is used. Despite the use of such a heuristic, the application problem, being computationally intensive, suffers from long execution times due to sequential computation. Hence, a parallel version of the PSO algorithm for the problem has been developed to run on several nodes of an IBM P720 cluster. The proposed parallel algorithm, using MPI's collective communication directives, establishes a peer-to-peer relationship between the constituent parallel processes, deviating from the more common master-slave approach, in achieving reduction of computation time by factor of up to 10. Finally we show the effectiveness of the proposed parallel algorithm by comparing it with a serial implementation of VEPSO and a parallel implementation of the vector evaluated genetic algorithm (VEGA) for the same design problem. (c) 2012 Elsevier Ltd. All rights reserved.

Application of the multi-objective Alliance algorithm to a benchmark aerodynamic optimization problem

This paper introduces a new version of the multiobjective Alliance Algorithm (MOAA) applied to the optimization of the NACA 0012 airfoil section, for minimization of drag and maximization of lift coefficients, based on eight section shape parameters. Two software packages are used: XFoil which evaluates each new candidate airfoil section in terms of its aerodynamic efficiency, and a Free-Form Deformation tool to manage the section geometry modifications. Two versions of the problem are formulated with different design variable bounds. The performance of this approach is compared, using two indicators and a statistical test, with that obtained using NSGA-II and multi-objective Tabu Search (MOTS) to guide the optimization. The results show that the MOAA outperforms MOTS and obtains comparable results with NSGA-II on the first problem, while in the other case NSGA-II is not able to find feasible solutions and the MOAA is able to outperform MOTS. © 2013 IEEE.

Multi-objective Aerodynamic Optimization of High-speed Trains in Tunnels

A genetic algorithm (GA) is employed for the multi-objective shape optimization of the nose of a high-speed train. Aerodynamic problems observed at high speeds become still more relevant when traveling along a tunnel. The objective is to minimize both the aerodynamic drag and the amplitude of the pressure gradient of the compression wave when a train enters a tunnel. The main drawback of GA is the large number of evaluations need in the optimization process. Metamodels-based optimization is considered to overcome such problem. As a result, an explicit relationship between pressure gradient and geometrical parameters is obtained.

Identification of intermediate debonding damage in FRP-plated RC beams based on multi-objective particle swarm optimization without updated baseline model

Fiber reinforced polymer composites (FRP) have found widespread usage in the repair and strengthening of concrete structures. FRP composites exhibit high strength-to-weight ratio, corrosion resistance, and are convenient to use in repair applications. Externally bonded FRP flexural strengthening of concrete beams is the most extended application of this technique. A common cause of failure in such members is associated with intermediate crack-induced debonding (IC debonding) of the FRP substrate from the concrete in an abrupt manner. Continuous monitoring of the concrete?FRP interface is essential to pre- vent IC debonding. Objective condition assessment and performance evaluation are challenging activities since they require some type of monitoring to track the response over a period of time. In this paper, a multi-objective model updating method integrated in the context of structural health monitoring is demonstrated as promising technology for the safety and reliability of this kind of strengthening technique. The proposed method, solved by a multi-objective extension of the particle swarm optimization method, is based on strain measurements under controlled loading. The use of permanently installed fiber Bragg grating (FBG) sensors embedded into the FRP-concrete interface or bonded onto the FRP strip together with the proposed methodology results in an automated method able to operate in an unsupervised mode.

Multi-objective ant colony optimization for requirements selection

The selection of a set of requirements between all the requirements previously defined by customers is an important process, repeated at the beginning of each development step when an incremental or agile software development approach is adopted. The set of selected requirements will be developed during the actual iteration. This selection problem can be reformulated as a search problem, allowing its treatment with metaheuristic optimization techniques. This paper studies how to apply Ant Colony Optimization algorithms to select requirements. First, we describe this problem formally extending an earlier version of the problem, and introduce a method based on Ant Colony System to find a variety of efficient solutions. The performance achieved by the Ant Colony System is compared with that of Greedy Randomized Adaptive Search Procedure and Non-dominated Sorting Genetic Algorithm, by means of computational experiments carried out on two instances of the problem constructed from data provided by the experts.